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| 1 | Genetic algorithms for computational materials discovery accelerated by machine learning显示文摘Materials discovery is increasingly being impelled by machine learning methods that rely on pre-existing datasets.Where datasets are lacking,unbiased data generation can be achieved with genetic algorithms.Here a machine learning model is trained on-the-fly as a computationally inexpensive energy predictor before analyzing how to augment convergence in genetic algorithm-based approaches by using the model as a surrogate.This leads to a machine learning accelerated genetic algorithm combining robust qualities of the genetic algorithm with rapid machine learning.The approach is used to search for stable,compositionally variant,geometrically similar nanoparticle alloys to illustrate its capability for accelerated materials discovery,e.g.,nanoalloy catalysts.The machine learning accelerated approach,in this case,yields a 50-fold reduction in the number of required energy calculations compared to a traditional“brute force”genetic algorithm.This makes searching through the space of all homotops and compositions of a binary alloy particle in a given structure feasible,using density functional theory calculations. | Paul C.Jennings Steen Lysgaard Jens Strabo Hummelshøj Tejs Vegge Thomas Bligaard | 2019 | npj Computational Materials2019，，1： | 5 |
| 2 | Point defect dynamics in sodium aluminum hydrides--A combined quasielastic neutron scattering and density functional theory study 显示文摘 | SH1 Q VOSS J JACOBSEN H S LEFMANN K ZAMPONI M VEGGE T | 2007 | J Alloys Comp2007，，： | 1 |
| 3 | Atomic-scale simulations of the mechanical deformation of nanocrystalline metals显示文摘 | SCHIOTZ J VEGGE T TOLLA F D D | | 0，，17： | 1 |
| 4 | Unfolding the structural stability of nanoalloys via symmetry-constrained genetic algorithm and neural network potential显示文摘The structural stability of nanoalloys is a challenging research subject due to the complexity of size,shape,composition,and chemical ordering.The genetic algorithm is a popular global optimization method that can efficiently search for the ground-state nanoalloy structure.However,the algorithm suffers from three significant limitations:the efficiency and accuracy of the energy evaluator and the algorithm’s efficiency.Here we describe the construction of a neural network potential intended for rapid and accurate energy predictions of Pt-Ni nanoalloys of various sizes,shapes,and compositions.We further introduce a symmetry-constrained genetic algorithm that significantly improves the efficiency and viability of the algorithm for realistic size nanoalloys.The combination of the two allows us to explore the space of homotops and compositions of Pt-Ni nanoalloys consisting of up to 4033 atoms and quantitatively report the interplay of shape,size,and composition on the dominant chemical ordering patterns. | Shuang Han Giovanni Barcaro Alessandro Fortunelli Steen Lysgaard Tejs Vegge Heine Anton Hansen | 2022 | npj Computational Materials2022，，1： | 1 |
| 5 | Structural stability of complex hydrides : LiBH4 revisited 显示文摘 | LODZIANA Z VEGGE T | 2004 | Phys Rev Lett2004，93，14： | 1 |
| 6 | Compensation effect in the hydrogenation/ dehydrogenation kinetics of metal hy-drides显示文摘 | Vegge T Pedersen A S | 2005 | J Plays Chem B2005，109，： | 1 |
| 7 | Atomic-scale simulations of the mechanical deformation of nanocrystalline metals显示文摘 | SCHIOTZ J VEGGE T DI TOLLA F D JACOBSEN K W | 1999 | Phys Rev B1999，60，11： | 1 |
| 8 | Structural Stability of Complex Hydrides: LiBH4 Revisited显示文摘 | Lodziana Z Vegge T | 2004 | Phys Rev Lett2004，93，14： | 1 |
| 9 | Atomic-scale simulations of the mechanical deformation of nanocrystalline metals 显示文摘 | Schitz J Vegge T Tolla F D D | 1999 | Phys Rev B1999，60，11： | 1 |
| 10 | Cyclist s' improvement of pedaling efficacy and performa nce after heavy strength training显示文摘 | Hansen gh Ronnestad BR Vegge G | 2012 | Int J Spor ts Physiol Perform2012，7，4： | 1 |
| 11 | Parenteral lipids and partial enteral nutrition affect hepatic lipid composition but have limited short term effects on formula-induced necrotizing enterocolitis in preterm piglets显示文摘 | Vegge A Thymann T Lauritzen L | 2015 | Clin Nutr2015，34，2： | 1 |
| 12 | Irisin in blood increases transiently after single sessions of intense endurance exercise and heavy strength training 显示文摘 | Nygaard H Slettalokken G Vegge G | 2015 | PLoSOne2015，10，01： | 1 |
| 13 | Dehydrogenation kinetics of as-received and ball-milled LiAIH4显示文摘 | ANDREASEN A VEGGE T PEDERSEN AS | 2005 | Journal of Solid State Chemistry2005，178，12： | 1 |
| 14 | Atomic-scale simulations of the mechanical deformation of nanocrystalline metals显示文摘 | Schitz J Vegge T Tolla F D | 1990 | Physical Review B1990，60，11： | 1 |
| 15 | Compensation Effect in the Hydrogenation/Dehydrogenation Kinetics of Metal Hydrides 显示文摘 | Andreasen A Vegge T Pedersen A S | 2005 | JPhys CheruB2005，109，： | 1 |
| 16 | Dehydrogenation kinetics of as-received and ball-milled LiAlH4 显示文摘 | ANDREASEN A VEGGE T PEDERSEN A S | 2005 | Journal of Solid State Chemistry2005，178，12： | 1 |
| 17 | Dehydrogenation Kinetics of As-Received and Ball-Milled LiA1H4 显示文摘 | Andreasen A Vegge T Pedersen A S | 2005 | J Solid State Chem2005，178，： | 1 |
| 18 | Atomic-scale simulations of the mechanical deformation of nanocrystalline metals显示文摘 | Schiotz J Vegge T Di Tolla F D Jacobsen K W | 1999 | Physical Review B1999，60，11： | 1 |
| 19 | Dehydrogenation kinetics of as-received and ball-milled LiAlH4显示文摘 | Andreasen A Vegge T Pedersen A S | 2005 | J Solid State Chem2005，178，： | 1 |
| 20 | 显示文摘 | Andreasen A Vegge T Pedersen A S | 2005 | J Solid State Chemistry2005，178，： | 1 |
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